7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one

C22H15F3N2O5 — CID 4056109

IUPAC7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
SMILESCOc1cc(OC)nc(Oc2ccc3c(-c4cccc(C(F)(F)F)c4)cc(=O)oc3c2)n1
InChIInChI=1S/C22H15F3N2O5/c1-29-18-11-19(30-2)27-21(26-18)31-14-6-7-15-16(10-20(28)32-17(15)9-14)12-4-3-5-13(8-12)22(23,24)25/h3-11H,1-2H3
InChIKeyAKWGLCZQBYKDOC-UHFFFAOYSA-N
MW444.37 g/mol
LogP5.08
Rot. Bonds5

About 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one

7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 4056109) has the molecular formula C22H15F3N2O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID4056109
Molecular FormulaC22H15F3N2O5
Molecular Weight444.37 g/mol
Exact Mass444.09
IUPAC Name7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
SMILESCOc1cc(OC)nc(Oc2ccc3c(-c4cccc(C(F)(F)F)c4)cc(=O)oc3c2)n1
InChIInChI=1S/C22H15F3N2O5/c1-29-18-11-19(30-2)27-21(26-18)31-14-6-7-15-16(10-20(28)32-17(15)9-14)12-4-3-5-13(8-12)22(23,24)25/h3-11H,1-2H3
InChIKeyAKWGLCZQBYKDOC-UHFFFAOYSA-N
XLogP5.08
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
CID 36552436
7-[(4-amino-1,3,5-triazin-2-yl)oxy]-4-phenylchromen-2-one
CID 167762135
4-(3,4-dimethoxyphenyl)-7-methoxychromen-2-one
CID 46879082
4-(3-methoxyphenyl)chromen-2-one
CID 10538749
2-fluoro-6-methoxy-3-[3-(trifluoromethyl)phenyl]pyridine
CID 133089532
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one
CID 87237283
7-ethoxy-4-phenylchromen-2-one
CID 678937
5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
CID 6540179
4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
CID 36555013
7-[(6-bromo-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 63963411
4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 152556619

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one (CID 4056109) is 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one is COc1cc(OC)nc(Oc2ccc3c(-c4cccc(C(F)(F)F)c4)cc(=O)oc3c2)n1.
What is the InChIKey of 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is AKWGLCZQBYKDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5/c1-29-18-11-19(30-2)27-21(26-18)31-14-6-7-15-16(10-20(28)32-17(15)9-14)12-4-3-5-13(8-12)22(23,24)25/h3-11H,1-2H3.
What are the key properties of 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one?
7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 444.37 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 4056109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).